Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

2018-04-20 Thread mohaddeseh abbasnejad 
Thank you so much.
I will give it a try.

Regards,
Mohaddeseh

On 4/20/18, Gavin Abo  wrote:
> It depends on what Linux distribution you are using.
>
> For example, if you are using Ubuntu, evince should be the default
> PostScript viewer [ https://help.ubuntu.com/community/Evince ].  If not
> installed, you should be able to install it with:
>
> sudo apt-get install evince
>
> If you are using Fedora [
> https://ask.fedoraproject.org/en/question/43700/where-can-i-download-the-latest-version-of-evince-pdf-document-viewer-rpm-from/
> ]:
>
> yum install evince
>
> If you prefer a different PostScript viewer, you would have to use a
> search engine to look up how to install it for your Linux distribution.
> In Ubuntu, you can also use the search box in the Ubuntu Software Center
> [ https://en.wikipedia.org/wiki/Ubuntu_Software_Center ] to find other
> PostScript viewers.  For other Linux distributions, you would have to
> check your operating system documentation to see what GUI package
> manager is available.
>
> If the plot (jpg) is not displaying in w2web, you may have to install
> ghostscript, for example [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02412.html
> ]:
>
> yum install ghostscript
>
>> Thank you very much for your help.
>> I could solve it.
>> However, I can not have the PostScript format in the w2web. However,
>> it saves correctly.
>> Is there any way to have it?
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
-

Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad

-
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Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

2018-04-20 Thread Gavin Abo 

It depends on what Linux distribution you are using.

For example, if you are using Ubuntu, evince should be the default 
PostScript viewer [ https://help.ubuntu.com/community/Evince ].  If not 
installed, you should be able to install it with:


sudo apt-get install evince

If you are using Fedora [ 
https://ask.fedoraproject.org/en/question/43700/where-can-i-download-the-latest-version-of-evince-pdf-document-viewer-rpm-from/ 
]:


yum install evince

If you prefer a different PostScript viewer, you would have to use a 
search engine to look up how to install it for your Linux distribution.  
In Ubuntu, you can also use the search box in the Ubuntu Software Center 
[ https://en.wikipedia.org/wiki/Ubuntu_Software_Center ] to find other 
PostScript viewers.  For other Linux distributions, you would have to 
check your operating system documentation to see what GUI package 
manager is available.


If the plot (jpg) is not displaying in w2web, you may have to install 
ghostscript, for example [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02412.html 
]:


yum install ghostscript


Thank you very much for your help.
I could solve it.
However, I can not have the PostScript format in the w2web. However,
it saves correctly.
Is there any way to have it?

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Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

2018-04-19 Thread mohaddeseh abbasnejad 
Dear Gavin Abo,

Thank you very much for your help.
I could solve it.
However, I can not have the PostScript format in the w2web. However,
it saves correctly.
Is there any way to have it?

Regards,
Mohaddeseh

On 4/20/18, Gavin Abo  wrote:
> There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the
> post [1] that you can use (or band.patch and scf.patch [5,6] at [7]
> could be used instead).
>
> If you choose to use the patch files.  The following is what I do.
>
> First, I go to [7].  I click on band.patch on the webpage, then I click
> on the Raw button followed by getting the url from the bar of my web
> browser (Firefox).  In other words, the url:
>
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch
>
> Then in the terminal on my Linux system using the obtained url, I do for
> example:
>
> username@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec
> username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch
> ...
> 2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63]
> username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch
> ...
> 2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114]
> username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl
> band.patch
> patching file band.pl
> username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl
> scf.patch
> patching file scf.pl
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html
> (The text of the code in the post can be copied and pasted into a text
> editor to create the band.pl and scf.pl files)
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html
> [7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1
>
> On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote:
>>
>> Dear experts,
>>
>> Hello,
>>
>> Recently, I have installed WIEN2k version 17.1.
>> After I installed it successfully, I tried to test it running
>> different tasks.
>> Every things went as well. However, I could not do bandstructure
>> calculations.
>> In fact, when doing lapw1 -band command, it looks for the file with
>> inc prefix in the another directory than
>> the one I am doing calculations in.
>> I was wondering if you can help me solving the problem.
>> Thanks in advance.
>>
>> Regards,
>> Mohaddeseh
>
>


-- 
-

Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad

-
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Re: [Wien] Regarding bandstructure calculation in WIEN2k 17.1

2018-04-19 Thread Gavin Abo 
There are fixed band.pl and scf.pl files for WIEN2k 17.1 [1-4] in the 
post [1] that you can use (or band.patch and scf.patch [5,6] at [7] 
could be used instead).


If you choose to use the patch files.  The following is what I do.

First, I go to [7].  I click on band.patch on the webpage, then I click 
on the Raw button followed by getting the url from the bar of my web 
browser (Firefox).  In other words, the url:


https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch

Then in the terminal on my Linux system using the obtained url, I do for 
example:


username@computername:~/Desktop$ cd $WIENROOT/SRC_w2web/htdocs/exec
username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/band.patch

...
2018-04-19 18:38:34 (5.32 MB/s) - ‘band.patch’ saved [63/63]
username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/17.1/scf.patch

...
2018-04-19 18:39:10 (16.0 MB/s) - ‘scf.patch’ saved [114/114]
username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b band.pl 
band.patch

patching file band.pl
username@computername:~/WIEN2k/SRC_w2web/htdocs/exec$ patch -b scf.pl 
scf.patch

patching file scf.pl

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html 
(The text of the code in the post can be copied and pasted into a text 
editor to create the band.pl and scf.pl files)
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17179.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html

[7] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1

On 4/19/2018 11:30 AM, mohaddeseh abbasnejad wrote:


Dear experts,

Hello,

Recently, I have installed WIEN2k version 17.1.
After I installed it successfully, I tried to test it running 
different tasks.
Every things went as well. However, I could not do bandstructure 
calculations.
In fact, when doing lapw1 -band command, it looks for the file with 
inc prefix in the another directory than

the one I am doing calculations in.
I was wondering if you can help me solving the problem.
Thanks in advance.

Regards,
Mohaddeseh


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[Wien] Regarding bandstructure

2015-10-14 Thread sikander Azam 
Resp. all
I am facing one problem in calculating the band structure. I am using the
wien2k code for my calculations, so when i calculated the band-structure it
shows the direct band gap nature but the previously calculation where they
use the Quantum-ESPRESSO code shows indirect band gap nature. I tried to
plot with same symmetry points (VBM Y Z M G X) but unfortunately it does
not exist with me. the structure is monoclinic (space group # 12).
So please help me.
Regards
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Re: [Wien] Regarding bandstructure

2015-10-14 Thread Fecher, Gerhard 
use XCrysden to create your own path in k-space for the bandstructure plot

go to the Bilbao crystallographic server to see the Brillouin zone for your 
space group

follow the steps suggested by W2WEB

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: wien-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam 
[sikander.physi...@gmail.com]
Gesendet: Mittwoch, 14. Oktober 2015 09:00
An: A Mailing list for WIEN2k users
Betreff: [Wien] Regarding bandstructure

Resp. all
I am facing one problem in calculating the band structure. I am using the 
wien2k code for my calculations, so when i calculated the band-structure it 
shows the direct band gap nature but the previously calculation where they use 
the Quantum-ESPRESSO code shows indirect band gap nature. I tried to plot with 
same symmetry points (VBM Y Z M G X) but unfortunately it does not exist with 
me. the structure is monoclinic (space group # 12).
So please help me.
Regards

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[Wien] Regarding Bandstructure

2014-02-25 Thread sikandar azam 
Dear All
I have problem in calculating the band structure, so i saw this email on the 
wien2k site

Thank you very much for this report and the analysis. It will be updated in the 
next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas:
Hey everyone, I've bee having an issue with plotting the bandstructure of 
large supercells with SOC, as can also be found in the Mailingslist for 
several cases. The error that occurs is as follows  number of k-points 
read in case.vector=  (something) forrtl: severe (174): SIGSEGV, segmentation 
fault occurred I noticed that this only occurs when systems with a large 
number of bands are used, so I looked into spagh.f and found this: 
-
 ! !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST !   
  NUMBER OF EIGENVALUES ! 200  continue nu_min=999 write(*,*) 'number of 
k-points read in case.vector=',n_kpt do 205 j=1,n_kpt if 
(n_ene(j).lt.nu_min)  then nu_min=n_ene(j) k_min=j endif 205  continue 
write(6,*) 'smallest number eigenvalues at k=',k_min,' (', 
k_name(k_min),')' write(6,*) ' =',nu_min
 -
  Since the program stops at this point and the number of bands in my case 
 (heavy atoms) is larger than 999, I increased it to 1500 and now it works. 
 The bandstructure looks good aswell, so I think this number should be higher 
 than 999. Best, Lukas Muechler


But in my calculations i couldn't find thisspagh.f file. So please can some one 
help me that how i can reach to this file.
Regard 
Sikander___
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Re: [Wien] Regarding Bandstructure

2014-02-25 Thread Michael Sluydts 

Hello sikander,

It's not a configuration file but a source code file, the can be found 
at $WIENROOT/SRC_spaghetti/spag.f
I see that in wien2k 13 it's been updated to 9. If you change it 
you'll have to recompile spaghetti.



Regards,

Michael Sluydts

sikandar azam schreef op 25/02/2014 10:02:

Dear All
I have problem in calculating the band structure, so i saw this email 
on the wien2k site


Thank you very much for this report and the analysis.

It will be updated in the next version of WIEN2k.

Am 16.01.2012 18:30, schrieb Muechler, Lukas:
/  Hey everyone,
//
//  I've bee having an issue with plotting the bandstructure of large 
supercells with SOC, as can also be found in the Mailingslist for several cases.
//
//  The error that occurs is as follows
//
//   number of k-points read in case.vector=  (something)
//  forrtl: severe (174): SIGSEGV, segmentation fault occurred
//
//  I noticed that this only occurs when systems with a large number of bands 
are used, so I looked intospagh.f  and found this:
//  
-
//  !
//  !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST
//  ! NUMBER OF EIGENVALUES
//  !
//200  continue
// nu_min=999
// write(*,*) 'number of k-points read in case.vector=',n_kpt
// do 205 j=1,n_kpt
//if (n_ene(j).lt.nu_min)  then
//   nu_min=n_ene(j)
//   k_min=j
//endif
//205  continue
// write(6,*) 'smallest number eigenvalues at k=',k_min,' (',
//  k_name(k_min),')'
// write(6,*) ' =',nu_min
//  
-
//
//  Since the program stops at this point and the number of bands in my case 
(heavy atoms) is larger than 999, I increased it to 1500 and now it works.
//  The bandstructure looks good aswell, so I think this number should be 
higher than 999.
//
//  Best,
//
//  Lukas Muechler/
/
/
/
/
But in my calculations i couldn't find this/  /spagh.f file.So please can some 
one help me that how i can reach to this file.
Regard
Sikander


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